From the 1 of 22 linked papers with an AI index.
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22 papers
Scalar and fully relativistic pressure and temperature-dependent ab-initio thermodynamics study of simple cubic polonium
Balaram Thakur, Xuejun Gong, Andrea Dal Corso
The ab-initio thermodynamic properties of simple cubic polonium (α-Po) were studied within the quasi-harmonic approximation (QHA), where both lattice vibrations (phonons) and elect…
High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
Xuejun Gong, Andrea Dal Corso
We present a systematic ab initio study of the temperature and pressure dependent thermoelastic properties of hcp beryllium within the quasi-harmonic approximation (QHA). The accur…
Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
Xuejun Gong, Andrea Dal Corso
We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vib…
Spin-Flop Ordering from Frustrated Ferro- and Antiferromagnetic Interactions: A Combined Theoretical and Experimental Study of a Monolayer
C. Grazioli, Dario Alfè, S. R. Krishnakumar +8
The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed…
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
Oleksandr Motornyi, Nathalie Vast, Iurii Timrov +3
The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos…
Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles
Cristiano Malica, Andrea Dal Corso
We calculate the temperature-dependent elastic constants of palladium, platinum, copper and gold within the quasi-harmonic approximation using a first-principles approach and evalu…